First-principles rotation–vibration spectrum of water above dissociation
✍ Scribed by Nikolay F. Zobov; Sergei V. Shirin; Lorenzo Lodi; Bruno C. Silva; Jonathan Tennyson; Attila G. Császár; Oleg L. Polyansky
- Book ID
- 108109383
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 362 KB
- Volume
- 507
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Benchmark first principles calculations of the pure rotational and ro.vibrational transition frequencies and line strengths are presented, using two independent program suites. Both sets of calculations were performed using the same potential energy and dipole surfaces. Our example calculations use
We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s